National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Experimental thermochemical data

A.Single molecule
 1.All experimental data for one molecule
 2.Types of data available for one molecule
 3.Summary of geometry data for one molecule
B.Specific experimental properties
 1.Atomization energies
 2.Vibrational frequencies vibrational frequencies
 a.Anharmonic constants for Diatomics vibrational frequencies
 b.Anharmonic constants for Triatomics vibrational frequencies
 3.Bond lengths bond lengths
 4.Bond angles bond angles
 5.Rotational constants rotational constants
 6. Experimental barriers to internal rotation internal rotation
C.Reference data
 1.Thermodynamic reference states
 2.List of electronic spin splitting corrections
 3.List of species with experimental enthalpy of formation at 0K
 4.Suggestions for species with well-defined experimental enthalpies of formation
D.One experimental property for several species
 1. Enthalpy of formation enthalpy of formation
 2. Entropy at 298.15K entropy
 3. Integrated Heat Capacity integrated heat capacity
 4. Heat Capacity at 298.15K heat capacity
 5. Rotational Constants rotational constants
 6. Vibrational Frequencies vibrations
 7. Electric dipole moment dipole
 8. Ionization Energy ionization energy
 9. Polarizability polarizability
 10. Quadrupole quadrupole
 11.Point Group